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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Dec-2023 | 22-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3_fw | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.90861438; Eh | |||
 | 28-Apr-2023 | 22_Int6-A_R_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | 6-31G(D,P) SDD GEN | -5980.39003374; Eh | |||
 | 13-Jul-2018 | 22t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.56067756; Eh | |||
 | 19-Apr-2018 | 23 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1070.22231663; Eh | |||
 | 1-Mar-2022 | 23-24-36 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 16 2018 11:12:50) gamma-only | Geometry optimization | DFT | - | -850.45150398; eV | |||
 | 25-Dec-2023 | 23-MECP_Az_4Ph_singlet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90631703; Eh | |||
 | 8-Nov-2024 | 23-TpF27Ag_C-pCF3Ph-CO2CH2CF3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -5396.61077596; Eh | |||
 | 28-Apr-2023 | 23_TS67-A_R_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | 6-31G(D,P) SDD GEN | -5980.38731796; Eh | |||
 | 19-Apr-2018 | 23p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1070.22291436; Eh | |||
 | 19-Apr-2018 | 24 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1229.29990246; Eh | |||
 | 14-Nov-2020 | 24-In-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* LANL2DZ GENECP | -613.609319868; Eh | |||
 | 14-Nov-2020 | 24-In-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* LANL2DZ GENECP | -613.619052439; Eh | |||
 | 14-Nov-2020 | 24-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1179.30316221; Eh | |||
 | 14-Nov-2020 | 24-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1179.30573929; Eh | |||
 | 14-Nov-2020 | 24-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1179.30322281; Eh | |||
 | 25-Dec-2023 | 24-MECP_Az_4Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90634811; Eh | |||
 | 8-Nov-2024 | 24-TpF27Ag_C-Ph-CO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4761.87262562; Eh | |||
 | 14-Nov-2020 | 24-TS1_2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1179.28834677; Eh | |||
 | 14-Nov-2020 | 24-TS1_3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1179.28460928; Eh | |||
 | 14-Nov-2020 | 24-TS3_2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1179.29900272; Eh |